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Computational chemistry
Results: 1931

#	Item
471	Time-dependent density functional theory quantum transport simulation in nonorthogonal basis Yan Ho Kwok, Hang Xie, Chi Yung Yam, Xiao Zheng, and Guan Hua Chen Citation: The Journal of Chemical Physics 139, ) Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-21 18:39:08 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
472	Computational Modeling of Degradation of Substituted Benzyltrimethyl Ammonium: Preprint Add to Reading List Source URL: www.nrel.gov Language: English - Date: 2014-09-11 16:58:48 A value Hammett equation Benzyl Methyl group Chemistry Organic chemistry Physical organic chemistry
473	Community Aid & Sponsorship Programme Add to Reading List Source URL: www.a-c.dk Language: English - Date: 2014-03-20 05:54:07 Bioinformatics CASP Computational chemistry
474	Chemical Physics–77 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevier.com/locate/chemphys Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:48:56 Theoretical chemistry Quantum chemistry Time-dependent density functional theory Density functional theory Molecular Hamiltonian Electronic band structure Basis set Ab initio quantum chemistry methods Molecular dynamics Chemistry Physics Computational chemistry
475	Seminar Series Protein folding: pitting the test tube against the computer Prof. Martin Gruebele, James R. Eiszner Professor at The Beckman Institute, The University of Add to Reading List Source URL: www.aithm.jcu.edu.au Language: English - Date: 2014-06-01 21:38:15 Computational chemistry Molecular modelling Biophysicists Martin Gruebele Protein folding Molecular dynamics Science Protein structure Chemistry Biology
476	World Technology Evaluation Center (WTEC) WTEC Workshop Report on R&D Status and Trends in Nanoparticles, Nanostructured Materials, and Nanodevices in the United States Add to Reading List Source URL: www.merkle.com Language: English - Date: 2012-05-12 21:41:05 Technology Molecular nanotechnology Molecular assembler Self-replication Molecular machine Molecular dynamics Self-assembly Computational chemistry Drexler–Smalley debate on molecular nanotechnology Nanotechnology Chemistry Science
477	Newsletter to the shareholders in CAMO Add to Reading List Source URL: www.camo.com Language: English - Date: 2007-02-18 19:42:00 The Unscrambler CAMO Sports Computational chemistry Spectroscopy
478	ESPResSo User’s Guide for version 3.4-dev-675-g70a89ef April 27, 2015 Todo list What is the syntax of variant 3? . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 Add to Reading List Source URL: espressomd.org Language: English - Date: 2015-04-27 08:45:25 Scientific modeling Molecular dynamics Simulation Espresso Computer simulation Particle Science Computational chemistry Molecular modelling
479	PDF Document Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 05:01:46 Matter Temperature Computational chemistry Superhard materials Melting point Crystal Molecular dynamics Density functional theory Tantalum carbide Chemistry Physics Phase transitions
480	“Coot for SHELXL” Tutorial ´ Debreczeni Paul Emsley & Judit E September 7, 2014 Contents Add to Reading List Source URL: shelx.uni-ac.gwdg.de Language: English - Date: 2014-09-08 04:41:36 Bioinformatics Coot GTK+ Computational chemistry STING Protein Data Bank ShelXle Science Crystallography Application software

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